File ZeroOrderFock.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace dftb

class ZeroOrderFock : public ElectronicContributionCalculator

#include <ZeroOrderFock.h>

Implementation of FockMatrixCalculator for DFTB0.

Public Functions

ZeroOrderFock(ZeroOrderMatricesCalculator &matricesCalculator, const Utils::SingleParticleEnergies &singleParticleEnergies, const Eigen::MatrixXd &energyWeightedDensityMatrix, const int &nElectrons)

void initialize()

void calculateDensityIndependentPart(Utils::derivOrder order)

void calculateDensityDependentPart(Utils::derivOrder order)

void finalize(Utils::derivOrder)

Utils::SpinAdaptedMatrix getMatrix() const

double calculateElectronicEnergy() const

void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::first> &derivatives) const

void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::second_atomic> &derivatives) const

void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::second_full> &derivatives) const

Private Members

ZeroOrderMatricesCalculator &matricesCalculator_

const Utils::SingleParticleEnergies &singleParticleEnergies_

const Eigen::MatrixXd &energyWeightedDensityMatrix_

const int &nElectrons_